REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2c7u_1_E DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.302 176.300 0.003 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 1 I N 1.206 121.764 120.570 -0.019 0.000 2.581 1 I HA 0.361 4.531 4.170 0.000 0.000 0.288 1 I C -0.993 175.151 176.117 0.045 0.000 1.047 1 I CA 0.126 61.419 61.300 -0.011 0.000 1.374 1 I CB 1.074 39.038 38.000 -0.059 0.000 1.423 1 I HN 0.683 nan 8.210 nan 0.000 0.549 2 Q N 6.757 126.611 119.800 0.089 0.000 2.271 2 Q HA 0.495 4.835 4.340 0.000 0.000 0.268 2 Q C -1.450 174.670 176.000 0.199 0.000 1.021 2 Q CA -0.759 55.154 55.803 0.183 0.000 0.802 2 Q CB 2.352 31.178 28.738 0.148 0.000 1.282 2 Q HN 0.610 nan 8.270 nan 0.000 0.431 3 R N 0.743 121.416 120.500 0.289 0.000 2.637 3 R HA 0.546 4.887 4.340 0.000 0.000 0.291 3 R C -0.696 175.754 176.300 0.249 0.000 0.963 3 R CA -0.660 55.579 56.100 0.231 0.000 0.901 3 R CB 1.742 32.164 30.300 0.204 0.000 1.160 3 R HN 0.422 nan 8.270 nan 0.000 0.457 4 T N 3.988 118.641 114.554 0.164 0.000 2.869 4 T HA 0.222 4.572 4.350 0.000 0.000 0.295 4 T C -2.154 172.582 174.700 0.059 0.000 0.987 4 T CA -1.475 60.689 62.100 0.106 0.000 1.109 4 T CB 0.826 69.752 68.868 0.098 0.000 0.932 4 T HN 0.345 nan 8.240 nan 0.000 0.518 5 P HA 0.153 nan 4.420 nan 0.000 0.268 5 P C -0.433 176.891 177.300 0.039 0.000 1.204 5 P CA -0.247 62.858 63.100 0.010 0.000 0.768 5 P CB 0.586 32.168 31.700 -0.197 0.000 0.842 6 K N 2.980 123.427 120.400 0.078 0.000 2.174 6 K HA 0.489 4.809 4.320 0.000 0.000 0.275 6 K C 0.050 176.696 176.600 0.076 0.000 1.015 6 K CA -0.459 55.873 56.287 0.075 0.000 0.933 6 K CB 0.562 33.115 32.500 0.088 0.000 1.025 6 K HN 0.434 nan 8.250 nan 0.000 0.463 7 I N 2.459 123.081 120.570 0.087 0.000 2.466 7 I HA 0.206 4.376 4.170 0.000 0.000 0.289 7 I C -0.633 175.585 176.117 0.169 0.000 1.026 7 I CA -0.694 60.669 61.300 0.106 0.000 1.078 7 I CB 1.913 39.949 38.000 0.060 0.000 1.249 7 I HN 0.388 nan 8.210 nan 0.000 0.429 8 Q N 5.526 125.485 119.800 0.265 0.000 2.321 8 Q HA 0.616 4.956 4.340 0.000 0.000 0.270 8 Q C -1.332 174.931 176.000 0.439 0.000 1.032 8 Q CA -0.929 55.081 55.803 0.345 0.000 0.784 8 Q CB 3.438 32.389 28.738 0.356 0.000 1.264 8 Q HN 0.457 nan 8.270 nan 0.000 0.448 9 V N 2.514 122.661 119.914 0.389 0.000 2.417 9 V HA 0.673 4.793 4.120 0.000 0.000 0.291 9 V C -0.849 175.554 176.094 0.515 0.000 1.024 9 V CA -0.789 61.704 62.300 0.321 0.000 0.861 9 V CB -0.117 31.858 31.823 0.252 0.000 0.985 9 V HN 0.771 nan 8.190 nan 0.000 0.436 10 Y N 1.503 121.899 120.300 0.160 0.000 2.677 10 Y HA 0.778 5.328 4.550 0.000 0.000 0.334 10 Y C -0.322 175.593 175.900 0.024 0.000 1.196 10 Y CA -1.128 57.110 58.100 0.231 0.000 1.059 10 Y CB 0.965 39.536 38.460 0.185 0.000 1.315 10 Y HN 0.632 nan 8.280 nan 0.000 0.455 11 S N 1.250 117.119 115.700 0.281 0.000 2.617 11 S HA 0.436 4.906 4.470 0.000 0.000 0.283 11 S C 0.796 175.523 174.600 0.212 0.000 1.189 11 S CA -0.487 57.802 58.200 0.148 0.000 1.036 11 S CB 2.107 65.517 63.200 0.351 0.000 1.014 11 S HN 1.050 nan 8.310 nan 0.000 0.522 12 R N 0.738 121.298 120.500 0.100 0.000 2.081 12 R HA -0.049 4.291 4.340 0.000 0.000 0.235 12 R C 0.142 176.306 176.300 -0.226 0.000 1.131 12 R CA 1.144 57.195 56.100 -0.082 0.000 0.960 12 R CB -0.211 29.966 30.300 -0.205 0.000 0.856 12 R HN 0.790 nan 8.270 nan 0.000 0.436 13 H N -0.155 119.020 119.070 0.174 0.000 2.616 13 H HA 0.330 4.886 4.556 0.000 0.000 0.353 13 H C -2.310 173.120 175.328 0.171 0.000 1.170 13 H CA -2.745 53.387 56.048 0.140 0.000 1.212 13 H CB 1.208 31.036 29.762 0.110 0.000 1.653 13 H HN 0.056 nan 8.280 nan 0.000 0.537 14 P HA 0.001 nan 4.420 nan 0.000 0.262 14 P C -0.548 176.883 177.300 0.217 0.000 1.182 14 P CA 0.024 63.250 63.100 0.210 0.000 0.761 14 P CB 0.229 32.014 31.700 0.142 0.000 0.795 15 A N 4.068 127.044 122.820 0.259 0.000 2.451 15 A HA 0.192 4.512 4.320 0.000 0.000 0.266 15 A C 0.163 177.832 177.584 0.141 0.000 1.119 15 A CA 0.050 52.246 52.037 0.266 0.000 0.786 15 A CB -0.234 19.048 19.000 0.471 0.000 1.061 15 A HN 0.545 nan 8.150 nan 0.000 0.503 16 E N 2.729 122.976 120.200 0.079 0.000 2.246 16 E HA 0.188 4.538 4.350 0.000 0.000 0.266 16 E C -1.101 175.501 176.600 0.005 0.000 0.880 16 E CA -1.105 55.318 56.400 0.037 0.000 0.762 16 E CB 1.377 31.089 29.700 0.020 0.000 1.180 16 E HN 0.671 nan 8.360 nan 0.000 0.416 17 N N 1.312 120.020 118.700 0.014 0.000 2.447 17 N HA 0.076 4.816 4.740 0.000 0.000 0.263 17 N C 0.961 176.460 175.510 -0.019 0.000 1.226 17 N CA 1.154 54.206 53.050 0.004 0.000 0.906 17 N CB 1.054 39.554 38.487 0.022 0.000 1.060 17 N HN 0.943 nan 8.380 nan 0.000 0.468 18 G N 1.442 110.218 108.800 -0.041 0.000 2.143 18 G HA2 -0.283 3.677 3.960 0.000 0.000 0.249 18 G HA3 -0.283 3.677 3.960 0.000 0.000 0.249 18 G C -0.146 174.717 174.900 -0.061 0.000 0.981 18 G CA 0.037 45.110 45.100 -0.044 0.000 0.665 18 G HN 0.551 nan 8.290 nan 0.000 0.528 19 K N 1.100 121.450 120.400 -0.083 0.000 2.292 19 K HA 0.548 4.868 4.320 0.000 0.000 0.257 19 K C 0.446 176.967 176.600 -0.131 0.000 0.940 19 K CA -0.090 56.146 56.287 -0.085 0.000 0.811 19 K CB 1.772 34.236 32.500 -0.061 0.000 1.120 19 K HN 0.358 nan 8.250 nan 0.000 0.428 20 S N 2.386 118.019 115.700 -0.112 0.000 2.562 20 S HA 0.211 4.681 4.470 0.000 0.000 0.281 20 S C 0.066 174.623 174.600 -0.071 0.000 1.333 20 S CA -0.503 57.618 58.200 -0.130 0.000 1.052 20 S CB 0.729 63.870 63.200 -0.097 0.000 0.884 20 S HN 0.640 nan 8.310 nan 0.000 0.506 21 N N -0.275 118.384 118.700 -0.067 0.000 3.316 21 N HA 0.554 5.294 4.740 0.000 0.000 0.300 21 N C -2.055 173.577 175.510 0.202 0.000 1.567 21 N CA -0.752 52.402 53.050 0.174 0.000 0.821 21 N CB 1.186 39.738 38.487 0.108 0.000 1.748 21 N HN 0.567 nan 8.380 nan 0.000 0.603 22 F N 0.877 120.974 119.950 0.246 0.000 2.495 22 F HA 0.490 5.017 4.527 0.000 0.000 0.327 22 F C 0.088 175.829 175.800 -0.097 0.000 1.103 22 F CA -0.724 57.346 58.000 0.116 0.000 0.949 22 F CB 1.437 40.452 39.000 0.024 0.000 1.142 22 F HN 0.204 nan 8.300 nan 0.000 0.457 23 L N 4.967 125.933 121.223 -0.428 0.000 2.290 23 L HA 0.439 4.779 4.340 0.000 0.000 0.284 23 L C -0.772 175.849 176.870 -0.414 0.000 1.078 23 L CA -0.104 54.208 54.840 -0.880 0.000 0.815 23 L CB 0.029 41.167 42.059 -1.536 0.000 1.162 23 L HN 0.449 nan 8.230 nan 0.000 0.435 24 N N 3.638 122.040 118.700 -0.496 0.000 2.361 24 N HA 0.404 5.144 4.740 0.000 0.000 0.302 24 N C -1.371 173.891 175.510 -0.413 0.000 1.074 24 N CA -0.340 52.431 53.050 -0.466 0.000 0.850 24 N CB 1.828 39.779 38.487 -0.894 0.000 1.228 24 N HN 0.566 nan 8.380 nan 0.000 0.491 25 c N 3.105 121.648 118.600 -0.095 0.000 2.346 25 c HA 0.434 5.004 4.570 0.000 0.000 0.326 25 c C -1.090 173.176 174.090 0.293 0.000 1.224 25 c CA -0.723 55.646 56.329 0.067 0.000 1.408 25 c CB -1.020 41.514 42.510 0.040 0.000 2.089 25 c HN 0.678 nan 8.230 nan 0.000 0.456 26 Y N 6.458 126.904 120.300 0.242 0.000 2.342 26 Y HA 0.573 5.123 4.550 0.000 0.000 0.338 26 Y C -0.008 176.058 175.900 0.278 0.000 0.965 26 Y CA -0.565 57.727 58.100 0.320 0.000 1.159 26 Y CB 1.226 39.929 38.460 0.405 0.000 1.157 26 Y HN 0.656 nan 8.280 nan 0.000 0.486 27 V N 3.428 123.334 119.914 -0.013 0.000 2.483 27 V HA 0.945 5.065 4.120 0.000 0.000 0.295 27 V C -0.497 175.585 176.094 -0.021 0.000 1.035 27 V CA -0.323 61.975 62.300 -0.002 0.000 0.896 27 V CB 0.980 32.794 31.823 -0.015 0.000 0.986 27 V HN 0.814 nan 8.190 nan 0.000 0.447 28 S N 1.662 117.409 115.700 0.077 0.000 2.607 28 S HA 0.832 5.302 4.470 0.000 0.000 0.273 28 S C 0.567 175.281 174.600 0.191 0.000 1.148 28 S CA -0.015 58.228 58.200 0.072 0.000 0.833 28 S CB 1.234 64.340 63.200 -0.158 0.000 1.130 28 S HN 2.659 nan 8.310 nan 0.000 0.470 29 G N 0.417 109.275 108.800 0.097 0.000 2.153 29 G HA2 -0.189 3.771 3.960 0.000 0.000 0.252 29 G HA3 -0.189 3.771 3.960 0.000 0.000 0.252 29 G C -0.240 174.745 174.900 0.142 0.000 0.994 29 G CA 0.586 45.741 45.100 0.092 0.000 0.698 29 G HN 1.728 nan 8.290 nan 0.000 0.521 30 F N -0.482 119.514 119.950 0.076 0.000 2.470 30 F HA 0.907 5.434 4.527 0.000 0.000 0.329 30 F C -0.030 175.923 175.800 0.255 0.000 1.072 30 F CA -1.731 56.293 58.000 0.040 0.000 0.989 30 F CB 1.567 40.418 39.000 -0.248 0.000 1.193 30 F HN 0.165 nan 8.300 nan 0.000 0.481 31 H N 2.109 121.437 119.070 0.429 0.000 3.086 31 H HA 0.331 4.887 4.556 0.000 0.000 0.353 31 H C -2.929 172.688 175.328 0.482 0.000 1.134 31 H CA -1.499 54.811 56.048 0.437 0.000 1.248 31 H CB 3.076 32.954 29.762 0.193 0.000 1.878 31 H HN 0.472 nan 8.280 nan 0.000 0.527 32 P HA 0.010 nan 4.420 nan 0.000 0.282 32 P C 0.624 178.166 177.300 0.403 0.000 1.286 32 P CA -0.074 63.237 63.100 0.352 0.000 0.777 32 P CB 0.747 32.582 31.700 0.226 0.000 1.184 33 S N -2.938 112.773 115.700 0.019 0.000 2.558 33 S HA 0.019 4.489 4.470 0.000 0.000 0.217 33 S C 0.225 174.870 174.600 0.074 0.000 0.975 33 S CA -0.014 58.103 58.200 -0.138 0.000 0.912 33 S CB -0.968 61.576 63.200 -1.093 0.000 0.776 33 S HN 0.268 nan 8.310 nan 0.000 0.526 34 D N 1.778 122.213 120.400 0.058 0.000 2.363 34 D HA 0.489 5.129 4.640 0.000 0.000 0.263 34 D C -0.641 175.681 176.300 0.037 0.000 1.258 34 D CA 0.525 54.530 54.000 0.009 0.000 0.907 34 D CB 0.401 41.183 40.800 -0.030 0.000 1.107 34 D HN 0.409 nan 8.370 nan 0.000 0.495 35 I N 1.358 121.900 120.570 -0.047 0.000 2.802 35 I HA 0.263 4.433 4.170 0.000 0.000 0.298 35 I C -1.344 174.684 176.117 -0.149 0.000 1.176 35 I CA -0.752 60.459 61.300 -0.149 0.000 1.025 35 I CB 1.698 39.417 38.000 -0.467 0.000 1.243 35 I HN 0.256 nan 8.210 nan 0.000 0.424 36 E N 6.557 126.648 120.200 -0.181 0.000 2.220 36 E HA 0.557 4.907 4.350 0.000 0.000 0.256 36 E C -1.732 174.693 176.600 -0.291 0.000 0.881 36 E CA -0.777 55.511 56.400 -0.187 0.000 0.766 36 E CB 2.237 31.867 29.700 -0.117 0.000 1.187 36 E HN 0.231 nan 8.360 nan 0.000 0.419 37 V N 3.040 122.670 119.914 -0.473 0.000 2.444 37 V HA 0.332 4.452 4.120 0.000 0.000 0.294 37 V C -0.710 175.097 176.094 -0.478 0.000 1.022 37 V CA -0.778 61.131 62.300 -0.652 0.000 0.850 37 V CB 1.653 32.645 31.823 -1.385 0.000 0.992 37 V HN 0.720 nan 8.190 nan 0.000 0.426 38 D N 4.228 124.463 120.400 -0.274 0.000 2.498 38 D HA 0.540 5.180 4.640 0.000 0.000 0.247 38 D C -0.545 175.688 176.300 -0.112 0.000 1.070 38 D CA -0.333 53.577 54.000 -0.151 0.000 0.842 38 D CB 2.871 43.616 40.800 -0.092 0.000 1.361 38 D HN 0.304 nan 8.370 nan 0.000 0.484 39 L N 1.933 123.115 121.223 -0.067 0.000 2.312 39 L HA 0.456 4.796 4.340 0.000 0.000 0.281 39 L C -0.159 176.710 176.870 -0.002 0.000 1.070 39 L CA -0.585 54.231 54.840 -0.040 0.000 0.805 39 L CB 0.758 42.781 42.059 -0.059 0.000 1.174 39 L HN 0.131 nan 8.230 nan 0.000 0.434 40 L N 3.697 124.939 121.223 0.032 0.000 2.362 40 L HA 0.545 4.886 4.340 0.000 0.000 0.271 40 L C -0.373 176.528 176.870 0.052 0.000 1.002 40 L CA -0.654 54.204 54.840 0.030 0.000 0.818 40 L CB 2.132 44.195 42.059 0.007 0.000 1.298 40 L HN 0.505 nan 8.230 nan 0.000 0.420 41 K N 3.172 123.561 120.400 -0.018 0.000 2.394 41 K HA 0.282 4.602 4.320 0.000 0.000 0.260 41 K C -0.504 175.991 176.600 -0.174 0.000 0.967 41 K CA -0.524 55.640 56.287 -0.205 0.000 0.855 41 K CB 0.733 33.190 32.500 -0.071 0.000 1.101 41 K HN 0.656 nan 8.250 nan 0.000 0.433 42 N N 3.372 121.934 118.700 -0.231 0.000 2.686 42 N HA -0.227 4.514 4.740 0.000 0.000 0.261 42 N C 0.526 175.996 175.510 -0.067 0.000 1.001 42 N CA 1.474 54.449 53.050 -0.124 0.000 0.764 42 N CB -1.177 37.247 38.487 -0.105 0.000 0.898 42 N HN 1.118 nan 8.380 nan 0.000 0.544 43 G N -1.295 107.473 108.800 -0.052 0.000 2.184 43 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 43 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 43 G C -0.155 174.732 174.900 -0.023 0.000 0.975 43 G CA 0.849 45.933 45.100 -0.027 0.000 0.642 43 G HN 0.601 nan 8.290 nan 0.000 0.536 44 E N -0.223 119.961 120.200 -0.026 0.000 2.244 44 E HA 0.498 4.848 4.350 0.000 0.000 0.266 44 E C 0.074 176.668 176.600 -0.009 0.000 0.914 44 E CA -1.033 55.357 56.400 -0.017 0.000 0.794 44 E CB 1.223 30.913 29.700 -0.016 0.000 1.210 44 E HN 0.281 nan 8.360 nan 0.000 0.414 45 R N 3.082 123.577 120.500 -0.008 0.000 2.401 45 R HA 0.208 4.548 4.340 0.000 0.000 0.299 45 R C -0.109 176.193 176.300 0.004 0.000 1.064 45 R CA -0.174 55.923 56.100 -0.006 0.000 1.000 45 R CB 0.167 30.460 30.300 -0.011 0.000 0.973 45 R HN 0.407 nan 8.270 nan 0.000 0.438 46 I N 3.946 124.523 120.570 0.011 0.000 2.471 46 I HA -0.054 4.116 4.170 0.000 0.000 0.286 46 I C 1.613 177.735 176.117 0.008 0.000 1.079 46 I CA 0.239 61.550 61.300 0.018 0.000 1.398 46 I CB 1.362 39.379 38.000 0.028 0.000 1.403 46 I HN 0.773 nan 8.210 nan 0.000 0.530 47 E N 5.067 125.272 120.200 0.008 0.000 2.051 47 E HA -0.221 4.129 4.350 0.000 0.000 0.192 47 E C 1.111 177.712 176.600 0.001 0.000 0.991 47 E CA 1.158 57.560 56.400 0.004 0.000 0.799 47 E CB 0.246 29.949 29.700 0.005 0.000 0.748 47 E HN 0.430 nan 8.360 nan 0.000 0.449 48 K N 1.166 121.564 120.400 -0.004 0.000 2.559 48 K HA 0.196 4.516 4.320 0.000 0.000 0.236 48 K C -1.641 174.942 176.600 -0.029 0.000 1.185 48 K CA -0.267 56.012 56.287 -0.013 0.000 1.157 48 K CB 0.621 33.115 32.500 -0.010 0.000 1.782 48 K HN -0.115 nan 8.250 nan 0.000 0.419 49 V N 2.144 122.041 119.914 -0.029 0.000 2.459 49 V HA 0.422 4.542 4.120 0.000 0.000 0.295 49 V C -0.204 175.832 176.094 -0.097 0.000 1.029 49 V CA -0.828 61.444 62.300 -0.046 0.000 0.874 49 V CB 1.506 33.341 31.823 0.021 0.000 0.985 49 V HN 0.623 nan 8.190 nan 0.000 0.438 50 E N 2.203 122.220 120.200 -0.306 0.000 2.263 50 E HA 0.703 5.053 4.350 0.000 0.000 0.264 50 E C -1.260 174.942 176.600 -0.663 0.000 0.923 50 E CA -0.715 55.375 56.400 -0.516 0.000 0.802 50 E CB 1.946 31.208 29.700 -0.730 0.000 1.228 50 E HN 0.984 nan 8.360 nan 0.000 0.417 51 H N -1.198 117.529 119.070 -0.571 0.000 2.928 51 H HA 0.523 5.079 4.556 0.000 0.000 0.371 51 H C -0.758 174.454 175.328 -0.194 0.000 1.186 51 H CA -0.956 54.747 56.048 -0.576 0.000 1.134 51 H CB 1.096 30.130 29.762 -1.214 0.000 1.824 51 H HN 0.384 nan 8.280 nan 0.000 0.554 52 S N 0.941 116.704 115.700 0.104 0.000 2.589 52 S HA 0.075 4.545 4.470 0.000 0.000 0.265 52 S C -0.288 174.385 174.600 0.121 0.000 1.342 52 S CA -0.715 57.566 58.200 0.134 0.000 1.005 52 S CB 0.341 63.660 63.200 0.198 0.000 0.909 52 S HN 0.693 nan 8.310 nan 0.000 0.555 53 D N 1.211 121.650 120.400 0.065 0.000 2.390 53 D HA 0.125 4.765 4.640 0.000 0.000 0.249 53 D C 0.093 176.413 176.300 0.033 0.000 1.144 53 D CA -0.314 53.718 54.000 0.054 0.000 0.880 53 D CB 0.498 41.310 40.800 0.020 0.000 1.182 53 D HN 0.503 nan 8.370 nan 0.000 0.451 54 L N 2.621 123.864 121.223 0.033 0.000 2.780 54 L HA -0.070 4.270 4.340 0.000 0.000 0.275 54 L C 0.255 177.109 176.870 -0.026 0.000 1.153 54 L CA 0.920 55.752 54.840 -0.013 0.000 0.993 54 L CB -0.534 41.506 42.059 -0.031 0.000 1.319 54 L HN 0.220 nan 8.230 nan 0.000 0.479 55 S N 4.030 119.597 115.700 -0.221 0.000 2.751 55 S HA 0.919 5.389 4.470 0.000 0.000 0.310 55 S C -0.885 173.463 174.600 -0.419 0.000 1.128 55 S CA -0.501 57.469 58.200 -0.383 0.000 0.931 55 S CB 0.959 63.864 63.200 -0.493 0.000 1.177 55 S HN 0.469 nan 8.310 nan 0.000 0.530 56 F N -0.940 118.837 119.950 -0.287 0.000 2.686 56 F HA 0.768 5.295 4.527 0.000 0.000 0.311 56 F C -0.168 175.673 175.800 0.068 0.000 1.128 56 F CA -0.999 56.902 58.000 -0.165 0.000 0.946 56 F CB 0.642 39.470 39.000 -0.286 0.000 1.336 56 F HN 0.395 nan 8.300 nan 0.000 0.457 57 S N 0.451 116.334 115.700 0.306 0.000 2.632 57 S HA 0.293 4.763 4.470 0.000 0.000 0.267 57 S C 0.860 175.441 174.600 -0.032 0.000 1.193 57 S CA -0.757 57.522 58.200 0.131 0.000 1.003 57 S CB 0.759 64.013 63.200 0.090 0.000 1.073 57 S HN 0.711 nan 8.310 nan 0.000 0.553 58 K N 0.781 121.093 120.400 -0.146 0.000 2.217 58 K HA -0.080 4.240 4.320 0.000 0.000 0.202 58 K C 0.707 177.015 176.600 -0.486 0.000 1.051 58 K CA 1.406 57.499 56.287 -0.323 0.000 0.952 58 K CB -0.307 32.069 32.500 -0.207 0.000 0.736 58 K HN 0.626 nan 8.250 nan 0.000 0.453 59 D N -1.509 118.734 120.400 -0.262 0.000 2.328 59 D HA -0.074 4.566 4.640 0.000 0.000 0.221 59 D C -0.291 175.997 176.300 -0.019 0.000 1.072 59 D CA -0.261 53.649 54.000 -0.149 0.000 0.850 59 D CB -0.347 40.438 40.800 -0.026 0.000 0.922 59 D HN 0.361 nan 8.370 nan 0.000 0.516 60 W N 0.039 121.308 121.300 -0.052 0.000 1.828 60 W HA -0.283 4.377 4.660 0.000 0.000 0.253 60 W C 0.172 176.469 176.519 -0.371 0.000 1.019 60 W CA 0.402 57.596 57.345 -0.251 0.000 0.447 60 W CB -2.515 26.759 29.460 -0.312 0.000 2.033 60 W HN 0.194 nan 8.180 nan 0.000 1.268 61 S N 0.510 116.188 115.700 -0.038 0.000 2.565 61 S HA 0.677 5.147 4.470 0.000 0.000 0.274 61 S C -0.191 174.244 174.600 -0.275 0.000 1.309 61 S CA -0.696 57.425 58.200 -0.131 0.000 1.043 61 S CB 0.980 64.183 63.200 0.006 0.000 0.939 61 S HN 0.065 nan 8.310 nan 0.000 0.504 62 F N 1.587 121.299 119.950 -0.396 0.000 2.370 62 F HA 0.589 5.116 4.527 0.000 0.000 0.324 62 F C 0.196 175.609 175.800 -0.644 0.000 1.116 62 F CA -0.703 56.920 58.000 -0.627 0.000 1.123 62 F CB 0.819 39.203 39.000 -1.028 0.000 1.238 62 F HN 0.771 nan 8.300 nan 0.000 0.536 63 Y N -0.516 119.728 120.300 -0.093 0.000 2.513 63 Y HA 0.811 5.361 4.550 0.000 0.000 0.340 63 Y C -2.147 173.852 175.900 0.165 0.000 1.055 63 Y CA -1.668 56.433 58.100 0.003 0.000 1.020 63 Y CB 1.166 39.587 38.460 -0.064 0.000 1.301 63 Y HN 0.466 nan 8.280 nan 0.000 0.453 64 L N 4.021 125.474 121.223 0.384 0.000 2.445 64 L HA 0.496 4.836 4.340 0.000 0.000 0.262 64 L C -1.555 175.578 176.870 0.437 0.000 0.974 64 L CA -1.075 53.976 54.840 0.351 0.000 0.822 64 L CB 2.493 44.736 42.059 0.306 0.000 1.339 64 L HN 0.727 nan 8.230 nan 0.000 0.409 65 L N 2.674 124.155 121.223 0.430 0.000 2.265 65 L HA 0.472 4.812 4.340 0.000 0.000 0.289 65 L C -1.166 175.893 176.870 0.315 0.000 1.033 65 L CA 0.134 55.255 54.840 0.468 0.000 0.814 65 L CB 0.436 42.746 42.059 0.419 0.000 1.203 65 L HN 0.256 nan 8.230 nan 0.000 0.423 66 Y N 5.774 126.235 120.300 0.268 0.000 2.320 66 Y HA 0.555 5.105 4.550 0.000 0.000 0.334 66 Y C -0.475 175.512 175.900 0.144 0.000 1.055 66 Y CA -0.073 58.111 58.100 0.141 0.000 1.143 66 Y CB 1.079 39.567 38.460 0.047 0.000 1.193 66 Y HN 0.588 nan 8.280 nan 0.000 0.477 67 Y N -0.681 119.697 120.300 0.130 0.000 2.581 67 Y HA 0.777 5.327 4.550 0.000 0.000 0.337 67 Y C -1.028 174.942 175.900 0.117 0.000 1.108 67 Y CA -1.187 56.959 58.100 0.077 0.000 1.033 67 Y CB 1.904 40.404 38.460 0.067 0.000 1.318 67 Y HN 0.511 nan 8.280 nan 0.000 0.459 68 T N 1.328 116.036 114.554 0.258 0.000 2.957 68 T HA 0.256 4.606 4.350 0.000 0.000 0.336 68 T C -1.639 172.975 174.700 -0.143 0.000 1.462 68 T CA -0.750 61.391 62.100 0.068 0.000 1.073 68 T CB 1.504 70.332 68.868 -0.067 0.000 1.319 68 T HN 0.804 nan 8.240 nan 0.000 0.485 69 E N 2.393 122.342 120.200 -0.418 0.000 2.384 69 E HA 0.478 4.828 4.350 0.000 0.000 0.266 69 E C -0.703 175.784 176.600 -0.189 0.000 1.012 69 E CA -0.046 55.934 56.400 -0.700 0.000 0.901 69 E CB 0.535 29.870 29.700 -0.609 0.000 0.967 69 E HN 0.416 nan 8.360 nan 0.000 0.435 70 F N -1.132 118.564 119.950 -0.423 0.000 2.693 70 F HA 0.411 4.938 4.527 0.000 0.000 0.309 70 F C -1.232 174.436 175.800 -0.220 0.000 1.129 70 F CA -1.375 56.445 58.000 -0.300 0.000 0.948 70 F CB 1.091 39.833 39.000 -0.430 0.000 1.315 70 F HN 0.047 nan 8.300 nan 0.000 0.447 71 T N 4.118 118.447 114.554 -0.375 0.000 2.821 71 T HA 0.514 4.864 4.350 0.000 0.000 0.307 71 T C -2.783 171.639 174.700 -0.464 0.000 1.034 71 T CA -1.137 60.717 62.100 -0.410 0.000 0.953 71 T CB 1.069 69.836 68.868 -0.168 0.000 0.968 71 T HN 0.360 nan 8.240 nan 0.000 0.462 72 P HA 0.277 nan 4.420 nan 0.000 0.268 72 P C -0.331 176.968 177.300 -0.002 0.000 1.205 72 P CA -0.266 62.666 63.100 -0.281 0.000 0.771 72 P CB 0.425 32.037 31.700 -0.147 0.000 0.858 73 T N -2.127 112.518 114.554 0.153 0.000 2.916 73 T HA 0.299 4.649 4.350 0.000 0.000 0.298 73 T C 1.008 175.795 174.700 0.144 0.000 1.031 73 T CA -0.645 61.525 62.100 0.116 0.000 0.993 73 T CB 1.669 70.593 68.868 0.093 0.000 1.045 73 T HN 0.358 nan 8.240 nan 0.000 0.454 74 E N 2.805 123.061 120.200 0.093 0.000 2.217 74 E HA -0.364 3.986 4.350 0.000 0.000 0.219 74 E C 1.450 178.098 176.600 0.080 0.000 1.070 74 E CA 2.891 59.336 56.400 0.074 0.000 0.889 74 E CB -0.255 29.470 29.700 0.042 0.000 0.768 74 E HN 0.783 nan 8.360 nan 0.000 0.465 75 K N -0.031 120.414 120.400 0.075 0.000 2.361 75 K HA 0.205 4.525 4.320 0.000 0.000 0.194 75 K C -0.311 176.321 176.600 0.054 0.000 1.032 75 K CA 0.472 56.792 56.287 0.054 0.000 1.048 75 K CB 0.093 32.612 32.500 0.033 0.000 0.842 75 K HN 0.027 nan 8.250 nan 0.000 0.526 76 D N 2.313 122.767 120.400 0.089 0.000 2.277 76 D HA 0.131 4.771 4.640 0.000 0.000 0.249 76 D C -0.704 175.592 176.300 -0.007 0.000 1.134 76 D CA -0.038 53.965 54.000 0.004 0.000 0.863 76 D CB 1.037 41.855 40.800 0.029 0.000 1.143 76 D HN 0.188 nan 8.370 nan 0.000 0.458 77 E N 1.465 121.568 120.200 -0.161 0.000 2.175 77 E HA 0.339 4.689 4.350 0.000 0.000 0.278 77 E C -0.828 175.612 176.600 -0.268 0.000 0.969 77 E CA -0.577 55.787 56.400 -0.059 0.000 0.796 77 E CB 1.174 30.871 29.700 -0.005 0.000 1.104 77 E HN 0.326 nan 8.360 nan 0.000 0.395 78 Y N 0.763 121.225 120.300 0.269 0.000 2.485 78 Y HA 0.724 5.274 4.550 0.000 0.000 0.345 78 Y C 0.062 176.062 175.900 0.166 0.000 0.998 78 Y CA -0.821 57.380 58.100 0.168 0.000 1.059 78 Y CB 2.195 40.697 38.460 0.069 0.000 1.234 78 Y HN 0.570 nan 8.280 nan 0.000 0.461 79 A N 0.555 123.506 122.820 0.217 0.000 2.609 79 A HA 0.670 4.990 4.320 0.000 0.000 0.291 79 A C -1.862 175.763 177.584 0.067 0.000 1.096 79 A CA -0.745 51.379 52.037 0.144 0.000 0.684 79 A CB 1.144 20.202 19.000 0.098 0.000 1.282 79 A HN 0.828 nan 8.150 nan 0.000 0.412 80 c N 0.820 119.449 118.600 0.049 0.000 2.322 80 c HA 0.799 5.369 4.570 0.000 0.000 0.324 80 c C 0.138 174.215 174.090 -0.023 0.000 1.284 80 c CA -0.433 55.892 56.329 -0.007 0.000 1.606 80 c CB 0.087 42.596 42.510 -0.001 0.000 2.251 80 c HN 0.839 nan 8.230 nan 0.000 0.502 81 R N 4.615 125.078 120.500 -0.060 0.000 2.343 81 R HA 0.752 5.092 4.340 0.000 0.000 0.320 81 R C -1.605 174.625 176.300 -0.117 0.000 0.956 81 R CA -0.312 55.748 56.100 -0.067 0.000 0.836 81 R CB 1.249 31.516 30.300 -0.055 0.000 1.151 81 R HN 0.652 nan 8.270 nan 0.000 0.450 82 V N 4.479 124.331 119.914 -0.104 0.000 2.588 82 V HA 0.385 4.505 4.120 0.000 0.000 0.304 82 V C -0.602 175.432 176.094 -0.100 0.000 1.042 82 V CA -0.962 61.252 62.300 -0.144 0.000 0.877 82 V CB 1.807 33.539 31.823 -0.152 0.000 0.996 82 V HN 0.736 nan 8.190 nan 0.000 0.425 83 N N 2.306 120.943 118.700 -0.105 0.000 2.292 83 N HA 0.604 5.344 4.740 0.000 0.000 0.303 83 N C -1.242 174.264 175.510 -0.006 0.000 1.140 83 N CA -0.417 52.603 53.050 -0.050 0.000 0.788 83 N CB 1.913 40.369 38.487 -0.050 0.000 1.361 83 N HN 0.927 nan 8.380 nan 0.000 0.489 84 H N 0.634 119.642 119.070 -0.103 0.000 3.024 84 H HA 0.125 4.681 4.556 0.000 0.000 0.324 84 H C -0.400 174.905 175.328 -0.038 0.000 1.347 84 H CA -0.457 55.536 56.048 -0.092 0.000 1.182 84 H CB 1.288 30.980 29.762 -0.115 0.000 1.889 84 H HN 0.260 nan 8.280 nan 0.000 0.528 85 V N 2.688 122.286 119.914 -0.527 0.000 2.913 85 V HA -0.153 3.967 4.120 0.000 0.000 0.260 85 V C 1.883 177.911 176.094 -0.110 0.000 1.098 85 V CA 2.673 64.804 62.300 -0.282 0.000 1.121 85 V CB -0.581 31.062 31.823 -0.301 0.000 0.714 85 V HN 0.845 nan 8.190 nan 0.000 0.487 86 T N -2.113 112.448 114.554 0.011 0.000 3.100 86 T HA 0.233 4.583 4.350 0.000 0.000 0.253 86 T C 0.475 175.228 174.700 0.088 0.000 1.118 86 T CA 0.111 62.283 62.100 0.120 0.000 1.058 86 T CB -0.248 68.773 68.868 0.256 0.000 0.953 86 T HN 0.337 nan 8.240 nan 0.000 0.515 87 L N 2.257 123.520 121.223 0.068 0.000 2.313 87 L HA 0.431 4.771 4.340 0.000 0.000 0.283 87 L C 1.439 178.319 176.870 0.016 0.000 1.013 87 L CA -0.731 54.135 54.840 0.044 0.000 0.816 87 L CB 1.900 43.985 42.059 0.045 0.000 1.236 87 L HN 0.134 nan 8.230 nan 0.000 0.419 88 S N 1.437 117.145 115.700 0.013 0.000 2.461 88 S HA -0.029 4.442 4.470 0.000 0.000 0.228 88 S C 0.435 175.034 174.600 -0.001 0.000 1.005 88 S CA 0.122 58.325 58.200 0.004 0.000 0.942 88 S CB -0.108 63.096 63.200 0.006 0.000 0.776 88 S HN 0.736 nan 8.310 nan 0.000 0.514 89 Q N -0.181 119.619 119.800 0.001 0.000 2.456 89 Q HA 0.629 4.969 4.340 0.000 0.000 0.284 89 Q C -3.494 172.502 176.000 -0.006 0.000 1.061 89 Q CA -2.678 53.122 55.803 -0.005 0.000 0.799 89 Q CB 0.738 29.474 28.738 -0.003 0.000 1.445 89 Q HN -0.049 nan 8.270 nan 0.000 0.411 90 P HA 0.021 nan 4.420 nan 0.000 0.268 90 P C -1.119 176.173 177.300 -0.014 0.000 1.205 90 P CA -0.039 63.049 63.100 -0.021 0.000 0.771 90 P CB 0.506 32.187 31.700 -0.032 0.000 0.858 91 K N 3.580 123.971 120.400 -0.015 0.000 2.248 91 K HA 0.344 4.664 4.320 0.000 0.000 0.281 91 K C -0.539 176.056 176.600 -0.008 0.000 1.054 91 K CA -0.499 55.784 56.287 -0.006 0.000 0.903 91 K CB 0.167 32.667 32.500 0.000 0.000 1.077 91 K HN 0.419 nan 8.250 nan 0.000 0.474 92 I N 4.414 124.987 120.570 0.003 0.000 2.336 92 I HA 0.197 4.367 4.170 0.000 0.000 0.292 92 I C -0.593 175.543 176.117 0.032 0.000 0.991 92 I CA -0.953 60.354 61.300 0.012 0.000 1.227 92 I CB 1.806 39.813 38.000 0.012 0.000 1.366 92 I HN 0.185 nan 8.210 nan 0.000 0.466 93 V N 6.667 126.609 119.914 0.047 0.000 2.407 93 V HA 0.316 4.436 4.120 0.000 0.000 0.291 93 V C 0.007 176.166 176.094 0.109 0.000 1.018 93 V CA -0.980 61.365 62.300 0.074 0.000 0.842 93 V CB 1.477 33.350 31.823 0.083 0.000 0.996 93 V HN 0.635 nan 8.190 nan 0.000 0.426 94 K N 3.116 123.586 120.400 0.116 0.000 2.237 94 K HA 0.225 4.545 4.320 0.000 0.000 0.270 94 K C -0.511 176.234 176.600 0.242 0.000 1.015 94 K CA -0.427 55.957 56.287 0.161 0.000 0.949 94 K CB 1.126 33.695 32.500 0.114 0.000 0.976 94 K HN 0.661 nan 8.250 nan 0.000 0.472 95 W N 3.444 124.809 121.300 0.109 0.000 2.253 95 W HA 0.065 4.725 4.660 0.000 0.000 0.322 95 W C -0.560 176.036 176.519 0.128 0.000 1.342 95 W CA 0.061 57.483 57.345 0.130 0.000 1.218 95 W CB 0.498 30.056 29.460 0.163 0.000 1.205 95 W HN 0.425 nan 8.180 nan 0.000 0.551 96 D N 5.155 125.367 120.400 -0.314 0.000 2.620 96 D HA 0.221 4.861 4.640 0.000 0.000 0.252 96 D C 1.045 177.001 176.300 -0.574 0.000 1.207 96 D CA -0.454 53.291 54.000 -0.425 0.000 0.884 96 D CB 1.222 41.941 40.800 -0.135 0.000 1.262 96 D HN 0.568 nan 8.370 nan 0.000 0.552 97 R N 1.967 121.999 120.500 -0.779 0.000 2.153 97 R HA -0.182 4.158 4.340 0.000 0.000 0.252 97 R C 0.314 176.561 176.300 -0.089 0.000 1.158 97 R CA 1.402 57.239 56.100 -0.438 0.000 0.975 97 R CB 0.015 30.112 30.300 -0.338 0.000 0.871 97 R HN 0.327 nan 8.270 nan 0.000 0.450 98 D N -0.293 120.053 120.400 -0.090 0.000 3.123 98 D HA 0.253 4.893 4.640 0.000 0.000 0.305 98 D C -0.520 175.778 176.300 -0.002 0.000 1.373 98 D CA -0.013 53.977 54.000 -0.016 0.000 0.889 98 D CB 0.324 41.114 40.800 -0.018 0.000 1.070 98 D HN -0.013 nan 8.370 nan 0.000 0.494 99 M N 0.000 119.617 119.600 0.028 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.331 55.300 0.052 0.000 0.988 99 M CB 0.000 32.628 32.600 0.047 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411